6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid

C10H16F3NO2 — CID 116535587

IUPAC6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid
SMILESC=CCNC(C)(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO2/c1-3-7-14-9(2,8(15)16)5-4-6-10(11,12)13/h3,14H,1,4-7H2,2H3,(H,15,16)
InChIKeyMPHNNHFECACCAF-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.34
Rot. Bonds7

About 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid

6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid (PubChem CID 116535587) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid
PubChem CID116535587
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid
SMILESC=CCNC(C)(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO2/c1-3-7-14-9(2,8(15)16)5-4-6-10(11,12)13/h3,14H,1,4-7H2,2H3,(H,15,16)
InChIKeyMPHNNHFECACCAF-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid (CID 116535587) is 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid is C=CCNC(C)(CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid?
The InChIKey is MPHNNHFECACCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-3-7-14-9(2,8(15)16)5-4-6-10(11,12)13/h3,14H,1,4-7H2,2H3,(H,15,16).
What are the key properties of 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid?
6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid has a molecular weight of 239.24 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-2-(prop-2-enylamino)hexanoic acid is sourced from PubChem (CID 116535587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).